ethyl (E)-3-(4-benzylphenyl)prop-2-enoate

C18H18O2 — CID 67528407

IUPACethyl (E)-3-(4-benzylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H18O2/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-12+
InChIKeyNZJBFCFIXJUCOU-OUKQBFOZSA-N
MW266.34 g/mol
LogP3.85
Rot. Bonds5

About ethyl (E)-3-(4-benzylphenyl)prop-2-enoate

ethyl (E)-3-(4-benzylphenyl)prop-2-enoate (PubChem CID 67528407) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (E)-3-(4-benzylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-benzylphenyl)prop-2-enoate
PubChem CID67528407
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Nameethyl (E)-3-(4-benzylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C18H18O2/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-12+
InChIKeyNZJBFCFIXJUCOU-OUKQBFOZSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl (E)-3-(4-benzylphenyl)prop-2-enoate
CID 158296858
4-benzylaniline;ethyl (E)-3-[4-(phenylmethyl)phenyl]prop-2-enoate;uranium
CID 161145857
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
ethyl 3-[4-(N-[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]anilino)phenyl]prop-2-enoate
CID 139035919
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
ethyl (E)-3-(4-phenylsulfanylphenyl)prop-2-enoate
CID 86645813
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl 3-[4-(diethoxyphosphanylmethyl)phenyl]prop-2-enoate
CID 57023493
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-benzylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-benzylphenyl)prop-2-enoate (CID 67528407) is ethyl (E)-3-(4-benzylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-benzylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-benzylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-(4-benzylphenyl)prop-2-enoate?
The InChIKey is NZJBFCFIXJUCOU-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H18O2/c1-2-20-18(19)13-12-15-8-10-17(11-9-15)14-16-6-4-3-5-7-16/h3-13H,2,14H2,1H3/b13-12+.
What are the key properties of ethyl (E)-3-(4-benzylphenyl)prop-2-enoate?
ethyl (E)-3-(4-benzylphenyl)prop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-benzylphenyl)prop-2-enoate is sourced from PubChem (CID 67528407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).